RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033410
RefMet name	2-Hydroxy-2-phenylacetonitrile
Systematic name	2-hydroxy-2-phenylacetonitrile
Synonyms	PubChem Synonyms
Exact mass	133.052764 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H7NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53633 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
InChIKey	NNICRUQPODTGRU-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)[C@H](C#N)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzyl cyanides
Distribution of 2-Hydroxy-2-phenylacetonitrile in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 2-Hydroxy-2-phenylacetonitrile
External Links
Pubchem CID	9548674
ChEBI ID	18450
KEGG ID	C00561
HMDB ID	HMDB0060486
MetaCyc ID	CPD-12702
EPA CompTox	DTXCID705422
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 2-Hydroxy-2-phenylacetonitrile

Rxn ID	KEGG Reaction	Enzyme
R02558	Prunasin + H2O <=> Mandelonitrile + D-Glucose	(R)-Prunasin beta-D-glucohydrolase
R10638	Mandelonitrile + UDP-glucose <=> Prunasin + UDP	UDP-D-glucose:(R)-mandelonitrile beta-D-glucosyltransferase

Table of KEGG human pathways containing 2-Hydroxy-2-phenylacetonitrile

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2